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Showing structure for CHEM003039: Senkirkine
5281752 -OEChem-10201908323D 53 54 0 1 0 0 0 0 0999 V2000 -3.8810 1.2899 1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -0.8711 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0388 1.9593 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 2.7292 1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 1.3668 -2.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -2.9467 -1.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 0.2552 0.7602 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8043 -0.2454 -0.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1381 1.2417 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9825 -0.9157 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 -0.6056 -1.2437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8305 -1.3760 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0681 -1.0778 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 -1.0855 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 1.9244 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -2.1615 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 2.0684 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 1.7815 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 0.8883 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 1.1674 1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 2.6850 -0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.8474 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -2.0677 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -3.3863 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 0.1610 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.6262 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -0.2615 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -1.1527 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 -0.2247 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3119 -0.8989 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -1.1754 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -2.4518 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 -2.1183 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -1.0775 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -0.6928 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -1.2195 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -1.8609 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0587 2.9994 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5147 1.8055 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 1.5370 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 2.0006 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 0.6731 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1173 3.5772 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 3.0538 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 2.5504 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 0.9453 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -3.5075 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 -0.4825 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -0.2375 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 1.1442 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 -5.4272 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.5270 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -4.9650 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281752 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.68 10 0.14 11 0.34 14 0.27 16 -0.12 17 0.66 18 -0.12 19 0.49 2 -0.43 20 0.41 21 0.42 22 -0.29 23 0.71 24 -0.29 25 0.27 26 0.14 3 -0.43 4 -0.57 45 0.15 46 0.4 47 0.15 5 -0.57 6 -0.57 7 -0.81 9 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 26 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005097D800000001 > <PUBCHEM_MMFF94_ENERGY> 70.7557 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.531 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17917986187708286896 10759866 29 17752493323912845436 11370993 70 18341602668713479448 12011746 2 18342167839724057844 12156800 1 16615248591675320671 12553582 1 18339096907752990357 12633257 1 18270952475771981800 12788726 201 17899991717646656691 13140716 1 18411706448295979433 13402501 40 18342171125210190696 13544592 271 18263647273361749603 14178342 30 18270405971116863649 14787075 74 17987783138673734760 16728300 4 17605532402128655763 16945 1 18118692247254337261 17093844 170 17974001752261791020 17349148 13 18338223972697299197 192875 21 18337664321547877591 20600515 1 18339079392818146404 20905425 154 17762630881012786877 21304304 249 18336817662918519566 21421861 104 17684101548881177803 23184049 29 18120657095617716683 2334 1 18339088176257868709 23557571 272 18270963556571288042 23559900 14 18342189834583773764 2748010 2 18340783627314081111 35225 105 18044904992392250466 58807428 26 18337673001571404779 > <PUBCHEM_SHAPE_MULTIPOLES> 494.87 7.18 4.34 1.5 2.52 3.76 0.18 -1.89 -1.77 -2.79 -0.38 0.85 -0.36 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1019.24 > <PUBCHEM_SHAPE_VOLUME> 281.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003039: Senkirkine
